skip to main content

SciTech ConnectSciTech Connect

Title: Fermi surfaces and phase stability of Ba( Fe1-xMx)2 As2 ( M=Co,Ni,Cu,Zn )

BaFe2As2 with transition-metal doping exhibits a variety of rich phenomena from the coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FSs), formation energies (ΔEf), and densities of states (DOSs) of electron-doped Ba(Fe1-xMx)2As2 with M={Co,Ni,Cu,Zn} in tetragonal (I4/mmm) and orthorhombic (Fmmm) structures in nonmagnetic, antiferromagnetic, and paramagnetic (disordered local moment) states. We explain changes to the phase stability (ΔEf) and Fermi surfaces (and nesting) due to chemical and magnetic disorder. We compare our results to observed/assessed properties and contrast alloy theory with the results expected from the rigid-band model. Finally, with alloying, the DOS changes from common band (Co,Ni) to split band (Cu,Zn), which dictates ΔEf and can overwhelm FS-nesting instabilities, as for the Cu and Zn cases.
; ;
Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8251
Journal ID: ISSN 1098-0121; PRBMDO
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 89; Journal Issue: 20
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States